2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[4-[[2-[7-[(6-fluoroquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]acetamide

C43H52ClFN8O4 — CID 71665472

IUPAC2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[4-[[2-[7-[(6-fluoroquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)CN1CCNCCN(Cc3ccc4cc(F)ccc4n3)CCNCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C43H52ClFN8O4/c1-30-37(38-26-36(57-2)12-14-40(38)53(30)43(56)31-5-8-33(44)9-6-31)27-41(54)48-15-3-4-16-49-42(55)29-52-23-19-46-17-21-51(22-18-47-20-24-52)28-35-11-7-32-25-34(45)10-13-39(32)50-35/h5-14,25-26,46-47H,3-4,15-24,27-29H2,1-2H3,(H,48,54)(H,49,55)
InChIKeyKWIPSFLDVMBQCU-UHFFFAOYSA-N
MW799.39 g/mol
LogP4.54
Rot. Bonds13

About 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[4-[[2-[7-[(6-fluoroquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]acetamide

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[4-[[2-[7-[(6-fluoroquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]acetamide (PubChem CID 71665472) has the molecular formula C43H52ClFN8O4 and a molecular weight of 799.39 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[4-[[2-[7-[(6-fluoroquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[4-[[2-[7-[(6-fluoroquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]acetamide
PubChem CID71665472
Molecular FormulaC43H52ClFN8O4
Molecular Weight799.39 g/mol
Exact Mass798.38
IUPAC Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[4-[[2-[7-[(6-fluoroquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)CN1CCNCCN(Cc3ccc4cc(F)ccc4n3)CCNCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C43H52ClFN8O4/c1-30-37(38-26-36(57-2)12-14-40(38)53(30)43(56)31-5-8-33(44)9-6-31)27-41(54)48-15-3-4-16-49-42(55)29-52-23-19-46-17-21-51(22-18-47-20-24-52)28-35-11-7-32-25-34(45)10-13-39(32)50-35/h5-14,25-26,46-47H,3-4,15-24,27-29H2,1-2H3,(H,48,54)(H,49,55)
InChIKeyKWIPSFLDVMBQCU-UHFFFAOYSA-N
XLogP4.54
TPSA132.86 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500799.39
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[4-[[2-[7-[(6-fluoroquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]acetamide?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[4-[[2-[7-[(6-fluoroquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]acetamide (CID 71665472) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[4-[[2-[7-[(6-fluoroquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]acetamide.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[4-[[2-[7-[(6-fluoroquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]acetamide?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[4-[[2-[7-[(6-fluoroquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]acetamide is COc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)CN1CCNCCN(Cc3ccc4cc(F)ccc4n3)CCNCC1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[4-[[2-[7-[(6-fluoroquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]acetamide?
The InChIKey is KWIPSFLDVMBQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52ClFN8O4/c1-30-37(38-26-36(57-2)12-14-40(38)53(30)43(56)31-5-8-33(44)9-6-31)27-41(54)48-15-3-4-16-49-42(55)29-52-23-19-46-17-21-51(22-18-47-20-24-52)28-35-11-7-32-25-34(45)10-13-39(32)50-35/h5-14,25-26,46-47H,3-4,15-24,27-29H2,1-2H3,(H,48,54)(H,49,55).
What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[4-[[2-[7-[(6-fluoroquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]acetamide?
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[4-[[2-[7-[(6-fluoroquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]acetamide has a molecular weight of 799.39 g/mol, XLogP of 4.54, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[4-[[2-[7-[(6-fluoroquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]acetamide is sourced from PubChem (CID 71665472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).